Molecule:100897: Difference between revisions
From ChemWiki
molecule
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|synonyms= | |synonyms= | ||
|hasVendors= | |hasVendors= | ||
|moleculeKey= | |moleculeKey=ZJWUZKWEYJRKJX-UHFFFAOYSA-L | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO- | -INDIGO-02282410462D | ||
0 0 0 0 0 0 0 0 0 0 0 V3000 | 0 0 0 0 0 0 0 0 0 0 0 V3000 | ||
M V30 BEGIN CTAB | M V30 BEGIN CTAB | ||
M V30 COUNTS | M V30 COUNTS 61 68 0 0 0 | ||
M V30 BEGIN ATOM | M V30 BEGIN ATOM | ||
M V30 1 N 6.37687 -5.58644 0.0 0 | M V30 1 N 6.37687 -5.58644 0.0 0 | ||
M V30 2 C 5.91152 -6.39245 0.0 0 | M V30 2 C 5.91152 -6.39245 0.0 0 | ||
M V30 3 C 6.37687 -7.19845 0.0 0 | M V30 3 C 6.37687 -7.19845 0.0 0 | ||
| Line 25: | Line 25: | ||
M V30 10 C 6.44658 -6.36248 0.0 0 | M V30 10 C 6.44658 -6.36248 0.0 0 | ||
M V30 11 S 7.11298 -5.9902 0.0 0 | M V30 11 S 7.11298 -5.9902 0.0 0 | ||
M V30 12 N 12.5417 -5.53991 0.0 0 | M V30 12 N 12.5417 -5.53991 0.0 0 | ||
M V30 13 C 12.9679 -6.44716 0.0 0 | M V30 13 C 12.9679 -6.44716 0.0 0 | ||
M V30 14 C 12.5184 -7.12174 0.0 0 | M V30 14 C 12.5184 -7.12174 0.0 0 | ||
| Line 60: | Line 60: | ||
M V30 45 C 7.56638 -8.33938 0.0 0 | M V30 45 C 7.56638 -8.33938 0.0 0 | ||
M V30 46 C 11.3091 -8.44771 0.0 0 | M V30 46 C 11.3091 -8.44771 0.0 0 | ||
M V30 47 B 4.575 -2.3 0.0 0 CHG=-1 | |||
M V30 48 F 5.575 -2.3 0.0 0 | |||
M V30 49 F 3.575 -2.3 0.0 0 | |||
M V30 50 F 4.575 -1.3 0.0 0 | |||
M V30 51 F 4.575 -3.3 0.0 0 | |||
M V30 52 Cl 15.175 -2.625 0.0 0 | |||
M V30 53 O 16.175 -2.625 0.0 0 CHG=-1 | |||
M V30 54 O 14.175 -2.625 0.0 0 | |||
M V30 55 O 15.175 -1.625 0.0 0 | |||
M V30 56 O 15.175 -3.625 0.0 0 | |||
M V30 57 Cl 15.075 -8.925 0.0 0 | |||
M V30 58 O 16.075 -8.925 0.0 0 CHG=-1 | |||
M V30 59 O 14.075 -8.925 0.0 0 | |||
M V30 60 O 15.075 -7.925 0.0 0 | |||
M V30 61 O 15.075 -9.925 0.0 0 | |||
M V30 END ATOM | M V30 END ATOM | ||
M V30 BEGIN BOND | M V30 BEGIN BOND | ||
| Line 118: | Line 133: | ||
M V30 55 1 32 46 | M V30 55 1 32 46 | ||
M V30 56 1 46 15 | M V30 56 1 46 15 | ||
M V30 57 1 47 48 | |||
M V30 58 1 47 49 | |||
M V30 59 1 47 50 | |||
M V30 60 1 47 51 | |||
M V30 61 1 52 53 | |||
M V30 62 2 52 54 | |||
M V30 63 2 52 55 | |||
M V30 64 2 52 56 | |||
M V30 65 1 57 58 | |||
M V30 66 2 57 59 | |||
M V30 67 2 57 60 | |||
M V30 68 2 57 61 | |||
M V30 END BOND | M V30 END BOND | ||
M V30 END CTAB | M V30 END CTAB | ||
M END | M END | ||
|smiles=N123CCS4CC5C=CC(CN6[Co+2]78N9CC%10C=CC(CS([Cu+]14S(CC1C=CC(CN7CCN8(CC6)CC9)=CC=1)CC2)CC3)=CC=%10)=CC=5 | |||
|inchi=1S/C36H51N5S3.Co.Cu/c1-7-34-8-2-31(1)25-37-13-16-40-17-14-38-26-32-3-9-35(10-4-32)29-43-23-20-41(19-22-42-28-34)21-24-44-30-36-11-5-33(6-12-36)27-39-15-18-40;;/h1-12,37-39H,13-30H2;;/q;+2;+1 | |smiles=N123CCS4CC5C=CC(CN6[Co+2]78N9CC%10C=CC(CS([Cu+]14S(CC1C=CC(CN7CCN8(CC6)CC9)=CC=1)CC2)CC3)=CC=%10)=CC=5.[B-](F)(F)(F)F.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] | ||
|inchikey= | |inchi=1S/C36H51N5S3.BF4.2ClHO4.Co.Cu/c1-7-34-8-2-31(1)25-37-13-16-40-17-14-38-26-32-3-9-35(10-4-32)29-43-23-20-41(19-22-42-28-34)21-24-44-30-36-11-5-33(6-12-36)27-39-15-18-40;3*2-1(3,4)5;;/h1-12,37-39H,13-30H2;;2*(H,2,3,4,5);;/q;-1;;;+2;+1/p-2 | ||
|inchikey=ZJWUZKWEYJRKJX-UHFFFAOYSA-L | |||
|width=300px | |width=300px | ||
|height=200px | |height=200px | ||
Revision as of 10:47, 28 February 2024
| Properties | |
|---|---|
| CID | n/a |
| CAS | n/a |
| IUPAC-Name | n/a |
| Abbreviation | n/a |
| Trivialname | n/a |
| Exact mass | 771.19180639227 |
| Molecular formula | C36H51CoCuN5S3+3 |
| LogP | n/a |
| Has vendors | n/a |
| Molecular role | n/a |
| Synonyms | n/a |
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